Literature DB >> 11162216

The Ground and First Excited Torsional States of Acetic Acid.

V. V. Ilyushin1, E. A. Alekseev, S. F. Dyubko, S. V. Podnos, L. Margulès, G. Wlodarczak, J. Demaison, J. Cosléou, B. Maté, E. N. Karyakin, G. Yu. Golubiatnikov, G. T. Fraser, R. D. Suenram, J. T. Hougen.   

Abstract

A global fit of microwave and millimeter-wave rotational transitions in the ground and first excited torsional states (v(t) = 0 and 1) of acetic acid (CH(3)COOH) is reported, which combines older measurements from the literature with new measurements from Kharkov, Lille, and NIST. The fit uses a model developed initially for acetaldehyde and methanol-type internal rotor molecules. It requires 34 parameters to achieve a unitless weighted standard deviation of 0.84 for a total of 2518 data and includes A- and E-species transitions with J </= 30 and K(a) </= 15. While these results represent a significant improvement over past fitting attempts, it should be cautioned that the present data set is dominated by v(t) = 0 transitions, and no direct infrared measure of the v(t) = 1 <-- 0 torsional interval is available. Copyright 2001 Academic Press.

Entities:  

Year:  2001        PMID: 11162216     DOI: 10.1006/jmsp.2000.8270

Source DB:  PubMed          Journal:  J Mol Spectrosc        ISSN: 0022-2852            Impact factor:   1.507


  1 in total

1.  A study of the rotational barriers for some organic compounds using the G3 and G3CEP theories.

Authors:  Douglas Henrique Pereira; Lucas Colucci Ducati; Roberto Rittner; Rogério Custodio
Journal:  J Mol Model       Date:  2014-03-30       Impact factor: 1.810

  1 in total

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